1-[[3-tert-butylsulfanyl-5-[(5-methylpyrazin-2-yl)methoxy]-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]methyl]cyclohexane-1-carboxylic acid

C39H41F3N4O3S — CID 68654243

About 1-[[3-tert-butylsulfanyl-5-[(5-methylpyrazin-2-yl)methoxy]-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]methyl]cyclohexane-1-carboxylic acid

1-[[3-tert-butylsulfanyl-5-[(5-methylpyrazin-2-yl)methoxy]-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 68654243) has the molecular formula C39H41F3N4O3S and a molecular weight of 702.84 g/mol. Its IUPAC name is 1-[[3-tert-butylsulfanyl-5-[(5-methylpyrazin-2-yl)methoxy]-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[3-tert-butylsulfanyl-5-[(5-methylpyrazin-2-yl)methoxy]-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 68654243
• Molecular Formula: C39H41F3N4O3S
• Molecular Weight: 702.84 g/mol
• Exact Mass: 702.29
• IUPAC Name: 1-[[3-tert-butylsulfanyl-5-[(5-methylpyrazin-2-yl)methoxy]-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]methyl]cyclohexane-1-carboxylic acid
• SMILES: Cc1cnc(COc2ccc3c(c2)c(SC(C)(C)C)c(CC2(C(=O)O)CCCCC2)n3Cc2ccc(-c3ccc(C(F)(F)F)cn3)cc2)cn1
• InChI: InChI=1S/C39H41F3N4O3S/c1-25-20-44-29(22-43-25)24-49-30-13-15-33-31(18-30)35(50-37(2,3)4)34(19-38(36(47)48)16-6-5-7-17-38)46(33)23-26-8-10-27(11-9-26)32-14-12-28(21-45-32)39(40,41)42/h8-15,18,20-22H,5-7,16-17,19,23-24H2,1-4H3,(H,47,48)
• InChIKey: AJRCUASBNILYCG-UHFFFAOYSA-N
• XLogP: 9.92
• TPSA: 90.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.84
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[3-tert-butylsulfanyl-5-[(5-methylpyrazin-2-yl)methoxy]-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]methyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 1-[[3-tert-butylsulfanyl-5-[(5-methylpyrazin-2-yl)methoxy]-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]methyl]cyclohexane-1-carboxylic acid (CID 68654243) is 1-[[3-tert-butylsulfanyl-5-[(5-methylpyrazin-2-yl)methoxy]-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]methyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 1-[[3-tert-butylsulfanyl-5-[(5-methylpyrazin-2-yl)methoxy]-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]methyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 1-[[3-tert-butylsulfanyl-5-[(5-methylpyrazin-2-yl)methoxy]-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]methyl]cyclohexane-1-carboxylic acid is Cc1cnc(COc2ccc3c(c2)c(SC(C)(C)C)c(CC2(C(=O)O)CCCCC2)n3Cc2ccc(-c3ccc(C(F)(F)F)cn3)cc2)cn1.

What is the InChIKey of 1-[[3-tert-butylsulfanyl-5-[(5-methylpyrazin-2-yl)methoxy]-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]methyl]cyclohexane-1-carboxylic acid?

The InChIKey is AJRCUASBNILYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41F3N4O3S/c1-25-20-44-29(22-43-25)24-49-30-13-15-33-31(18-30)35(50-37(2,3)4)34(19-38(36(47)48)16-6-5-7-17-38)46(33)23-26-8-10-27(11-9-26)32-14-12-28(21-45-32)39(40,41)42/h8-15,18,20-22H,5-7,16-17,19,23-24H2,1-4H3,(H,47,48).

What are the key properties of 1-[[3-tert-butylsulfanyl-5-[(5-methylpyrazin-2-yl)methoxy]-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]methyl]cyclohexane-1-carboxylic acid?

1-[[3-tert-butylsulfanyl-5-[(5-methylpyrazin-2-yl)methoxy]-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 702.84 g/mol, XLogP of 9.92, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-tert-butylsulfanyl-5-[(5-methylpyrazin-2-yl)methoxy]-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]indol-2-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 68654243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).